PubChemLite - 98441-66-8 (C26H31NO6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CCSCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C26H31NO6S/c1-26(2,3)33-23(28)13-15-34-14-12-22(24(29)30)27-25(31)32-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1

InChIKey

DUXGLVRYGWZGES-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbutanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.19448	219.5
[M+Na]+	508.17642	221.1
[M-H]-	484.17992	221.6
[M+NH4]+	503.22102	229.6
[M+K]+	524.15036	218.2
[M+H-H2O]+	468.18446	212.8
[M+HCOO]-	530.18540	229.0
[M+CH3COO]-	544.20105	236.6
[M+Na-2H]-	506.16187	217.7
[M]+	485.18665	227.5
[M]-	485.18775	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.19448

219.5

[M+Na]+

508.17642

221.1

[M-H]-

484.17992

221.6

[M+NH4]+

503.22102

229.6

[M+K]+

524.15036

218.2

[M+H-H2O]+

468.18446

212.8

[M+HCOO]-

530.18540

229.0

[M+CH3COO]-

544.20105

236.6

[M+Na-2H]-

506.16187

217.7

[M]+

485.18665

227.5

[M]-

485.18775

227.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

98441-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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